Berg, Hannes ; Wirtz Martin, Maria A. ; Altincekic, Nadide ; Alshamleh, Islam ; Kaur Bains, Jasleen ; Blechar, Julius ; Ceylan, Betül ; Jesus, Vanessa de ; Dhamotharan, Karthikeyan ; Fuks, Christin ; Gande, Santosh L. ; Hargittay, Bruno ; Hohmann, Katharina F. ; Hutchison, Marie T. ; Korn, Sophie Marianne ; Krishnathas, Robin ; Kutz, Felicitas ; Linhard, Verena ; Matzel, Tobias ; Meiser, Nathalie ; Niesteruk, Anna ; Pyper, Dennis J. ; Schulte, Linda ; Trucks, Sven ; Azzaoui, Kamal ; Blommers, Marcel J. J. ; Gadiya, Yojana ; Karki, Reagon ; Zaliani, Andrea ; Gribbon, Philip ; Silva Almeida, Marcius da ; Dinis Anobom, Cristiane ; Bula, Anna L. ; Bütikofer, Matthias ; Putinhon Caruso, Ícaro ; Caterina Felli, Isabella ; Da Poian, Andrea T. ; Cardoso de Amorim, Gisele ; Fourkiotis, Nikolaos K. ; Gallo, Angelo ; Ghosh, Dhiman ; Gomes‐Neto, Francisco ; Gorbatyuk, Oksana ; Hao, Bing ; Kurauskas, Vilius ; Lecoq, Lauriane ; Li, Yunfeng ; Cunha Mebus‐Antunes, Nathane ; Mompeán, Miguel ; Cristtina Neves‐Martins, Thais ; Ninot‐Pedrosa, Martí ; Pinheiro, Anderson S. ; Pontoriero, Letizia ; Pustovalova, Yulia ; Riek, Roland ; Robertson, Angus J. ; Jose Abi Saad, Marie ; Treviño, Miguel Á. ; Tsika, Aikaterini C. ; Almeida, Fabio C. L. ; Bax, Ad ; Henzler‐Wildman, Katherine ; Hoch, Jeffrey C. ; Jaudzems, Kristaps ; Laurents, Douglas V. ; Orts, Julien ; Pierattelli, Roberta ; Spyroulias, Georgios A. ; Duchardt‐Ferner, Elke ; Ferner, Jan ; Fürtig, Boris ; Hengesbach, Martin ; Löhr, Frank ; Qureshi, Nusrat ; Richter, Christian ; Saxena, Krishna ; Schlundt, Andreas ; Sreeramulu, Sridhar ; Wacker, Anna ; Weigand, Julia E. ; Wirmer‐Bartoschek, Julia ; Wöhnert, Jens ; Schwalbe, Harald (2024)
Comprehensive Fragment Screening of the SARS‐CoV‐2 Proteome Explores Novel Chemical Space for Drug Development.
In: Angewandte Chemie International Edition, 2022, 61 (46)
doi: 10.26083/tuprints-00022910
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Item Type: | Article | ||||
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Type of entry: | Secondary publication | ||||
Title: | Comprehensive Fragment Screening of the SARS‐CoV‐2 Proteome Explores Novel Chemical Space for Drug Development | ||||
Language: | English | ||||
Date: | 22 January 2024 | ||||
Place of Publication: | Darmstadt | ||||
Year of primary publication: | 2022 | ||||
Place of primary publication: | Weinheim | ||||
Publisher: | Wiley-VCH | ||||
Journal or Publication Title: | Angewandte Chemie International Edition | ||||
Volume of the journal: | 61 | ||||
Issue Number: | 46 | ||||
Collation: | 12 Seiten | ||||
DOI: | 10.26083/tuprints-00022910 | ||||
Corresponding Links: | |||||
Origin: | Secondary publication DeepGreen | ||||
Abstract: | SARS‐CoV‐2 (SCoV2) and its variants of concern pose serious challenges to the public health. The variants increased challenges to vaccines, thus necessitating for development of new intervention strategies including anti‐virals. Within the international Covid19‐NMR consortium, we have identified binders targeting the RNA genome of SCoV2. We established protocols for the production and NMR characterization of more than 80 % of all SCoV2 proteins. Here, we performed an NMR screening using a fragment library for binding to 25 SCoV2 proteins and identified hits also against previously unexplored SCoV2 proteins. Computational mapping was used to predict binding sites and identify functional moieties (chemotypes) of the ligands occupying these pockets. Striking consensus was observed between NMR‐detected binding sites of the main protease and the computational procedure. Our investigation provides novel structural and chemical space for structure‐based drug design against the SCoV2 proteome. |
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Alternative Abstract: |
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Uncontrolled Keywords: | COVID19-NMR, Drug Discovery, Fragment Screening, NMR Spectroscopy, Protein, SARS-CoV-2 | ||||
Identification Number: | e202205858 | ||||
Status: | Publisher's Version | ||||
URN: | urn:nbn:de:tuda-tuprints-229100 | ||||
Classification DDC: | 500 Science and mathematics > 540 Chemistry 500 Science and mathematics > 570 Life sciences, biology 600 Technology, medicine, applied sciences > 610 Medicine and health |
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Divisions: | 10 Department of Biology > RNA Biochemistry | ||||
Date Deposited: | 22 Jan 2024 13:48 | ||||
Last Modified: | 08 Feb 2024 12:13 | ||||
SWORD Depositor: | Deep Green | ||||
URI: | https://tuprints.ulb.tu-darmstadt.de/id/eprint/22910 | ||||
PPN: | 515289604 | ||||
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